4-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine

C15H14ClFN2S — CID 103038305

IUPAC4-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
SMILESNc1ccc2c(c1)N(Cc1ccc(F)c(Cl)c1)CCS2
InChIInChI=1S/C15H14ClFN2S/c16-12-7-10(1-3-13(12)17)9-19-5-6-20-15-4-2-11(18)8-14(15)19/h1-4,7-8H,5-6,9,18H2
InChIKeyIIHYAQCOLIADJZ-UHFFFAOYSA-N
MW308.81 g/mol
LogP4.17
Rot. Bonds2

About 4-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine

4-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine (PubChem CID 103038305) has the molecular formula C15H14ClFN2S and a molecular weight of 308.81 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
PubChem CID103038305
Molecular FormulaC15H14ClFN2S
Molecular Weight308.81 g/mol
Exact Mass308.06
IUPAC Name4-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
SMILESNc1ccc2c(c1)N(Cc1ccc(F)c(Cl)c1)CCS2
InChIInChI=1S/C15H14ClFN2S/c16-12-7-10(1-3-13(12)17)9-19-5-6-20-15-4-2-11(18)8-14(15)19/h1-4,7-8H,5-6,9,18H2
InChIKeyIIHYAQCOLIADJZ-UHFFFAOYSA-N
XLogP4.17
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 61495698
4-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 104798338
4-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)methyl]-3-chlorobenzonitrile
CID 102668620
4-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 54905540
4-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 104792433
4-octyl-2,3-dihydro-1,4-benzothiazin-6-amine
CID 63533513
4-(2-ethylsulfonylethyl)-2,3-dihydro-1,4-benzothiazin-6-amine
CID 54905258
1-[(3-chloro-4-fluorophenyl)methyl]azetidine
CID 126990716
N-(4-benzyl-2,3-dihydro-1,4-benzothiazin-6-yl)formamide
CID 156827909
3-chloro-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline
CID 103042381
1-[(3-chloro-4-fluorophenyl)methyl]piperidine-2,4-dione
CID 79516488
1-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 19618115

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine?
The IUPAC name of 4-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine (CID 103038305) is 4-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine?
The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine is Nc1ccc2c(c1)N(Cc1ccc(F)c(Cl)c1)CCS2.
What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine?
The InChIKey is IIHYAQCOLIADJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2S/c16-12-7-10(1-3-13(12)17)9-19-5-6-20-15-4-2-11(18)8-14(15)19/h1-4,7-8H,5-6,9,18H2.
What are the key properties of 4-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine?
4-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine has a molecular weight of 308.81 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine is sourced from PubChem (CID 103038305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).